3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine

C27H29N11 — CID 121421081

IUPAC3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(N3CCCC3)nn3ccccc23)N=C1Nc1c(N2CCCC2)nn2ccccc12
InChIInChI=1S/C27H29N11/c28-18-17-19(29)25(31-23-21-10-2-4-16-38(21)34-27(23)36-13-7-8-14-36)32-24(18)30-22-20-9-1-3-15-37(20)33-26(22)35-11-5-6-12-35/h1-4,9-10,15-17,28H,5-8,11-14,29H2,(H,30,31,32)/b28-18+
InChIKeyPDURDNJDWFIJFO-MTDXEUNCSA-N
MW507.61 g/mol
LogP3.60
Rot. Bonds4

About 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine

3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine (PubChem CID 121421081) has the molecular formula C27H29N11 and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine.

Molecular Properties

Compound Name3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine
PubChem CID121421081
Molecular FormulaC27H29N11
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(N3CCCC3)nn3ccccc23)N=C1Nc1c(N2CCCC2)nn2ccccc12
InChIInChI=1S/C27H29N11/c28-18-17-19(29)25(31-23-21-10-2-4-16-38(21)34-27(23)36-13-7-8-14-36)32-24(18)30-22-20-9-1-3-15-37(20)33-26(22)35-11-5-6-12-35/h1-4,9-10,15-17,28H,5-8,11-14,29H2,(H,30,31,32)/b28-18+
InChIKeyPDURDNJDWFIJFO-MTDXEUNCSA-N
XLogP3.60
TPSA127.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine?
The IUPAC name of 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine (CID 121421081) is 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine.
What is the SMILES notation for 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine?
The canonical SMILES for 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(N3CCCC3)nn3ccccc23)N=C1Nc1c(N2CCCC2)nn2ccccc12.
What is the InChIKey of 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine?
The InChIKey is PDURDNJDWFIJFO-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H29N11/c28-18-17-19(29)25(31-23-21-10-2-4-16-38(21)34-27(23)36-13-7-8-14-36)32-24(18)30-22-20-9-1-3-15-37(20)33-26(22)35-11-5-6-12-35/h1-4,9-10,15-17,28H,5-8,11-14,29H2,(H,30,31,32)/b28-18+.
What are the key properties of 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine?
3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine has a molecular weight of 507.61 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine is sourced from PubChem (CID 121421081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).